FMO DATABASE

FMODB ID: XQNVY

Calculation Name: 4GMQ-A-Xray29

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GMQ

Chain ID: A

ChEMBL ID:

UniProt ID: G0RYD6

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-792705.24795
FMO2-HF: Nuclear repulsion	752192.83539
FMO2-HF: Total energy	-40512.41256
FMO2-MP2: Total energy	-40630.81125

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:354:ACE)

Summations of interaction energy for fragment #1(A:354:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.526	-7.5	13.209	-6.091	-3.144	0.008

Interaction energy analysis for fragmet #1(A:354:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.029

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	356	ALA	0	0.109	0.048	3.758	0.545	1.659	-0.021	-0.475	-0.617	-0.001
4	A	357	VAL	0	0.110	0.063	6.160	0.273	0.273	0.000	0.000	0.000	0.000
5	A	358	LYS	1	0.833	0.954	1.753	-5.200	-10.493	13.227	-5.539	-2.395	0.009
6	A	359	LYS	1	0.895	0.933	5.069	1.177	1.235	-0.001	-0.009	-0.048	0.000
7	A	360	ASN	0	0.087	0.039	7.301	0.150	0.150	0.000	0.000	0.000	0.000
8	A	361	LYS	1	0.937	0.977	7.375	-0.184	-0.184	0.000	0.000	0.000	0.000
9	A	362	ARG	1	0.815	0.898	6.301	-0.804	-0.804	0.000	0.000	0.000	0.000
10	A	363	VAL	0	0.014	0.030	10.631	0.004	0.004	0.000	0.000	0.000	0.000
11	A	364	LEU	0	0.015	0.019	13.161	0.013	0.013	0.000	0.000	0.000	0.000
12	A	365	ARG	1	0.888	0.942	10.296	-0.262	-0.262	0.000	0.000	0.000	0.000
13	A	366	GLY	0	0.000	0.004	14.526	0.003	0.003	0.000	0.000	0.000	0.000
14	A	367	SER	0	0.002	0.000	16.224	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	368	VAL	0	0.060	0.027	18.942	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	369	LYS	1	0.900	0.960	19.272	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	370	GLU	-1	-0.912	-0.936	20.445	0.044	0.044	0.000	0.000	0.000	0.000
18	A	371	ALA	0	0.006	0.012	22.181	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	372	ASN	0	-0.028	-0.010	24.424	0.005	0.005	0.000	0.000	0.000	0.000
20	A	373	TYR	0	-0.006	-0.007	20.644	0.002	0.002	0.000	0.000	0.000	0.000
21	A	374	PHE	0	-0.017	-0.012	23.559	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	375	VAL	0	-0.021	0.022	28.301	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	376	GLU	-1	-0.806	-0.880	30.684	0.030	0.030	0.000	0.000	0.000	0.000
24	A	377	GLY	0	-0.026	-0.011	33.221	0.002	0.002	0.000	0.000	0.000	0.000
25	A	378	GLU	-1	-0.961	-0.971	30.060	0.077	0.077	0.000	0.000	0.000	0.000
26	A	379	ALA	0	0.005	0.012	27.090	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	380	SER	0	-0.009	-0.040	28.768	0.007	0.007	0.000	0.000	0.000	0.000
28	A	381	ALA	0	0.028	-0.013	26.932	0.004	0.004	0.000	0.000	0.000	0.000
29	A	382	ALA	0	0.024	0.012	26.772	0.005	0.005	0.000	0.000	0.000	0.000
30	A	383	THR	0	0.039	0.036	27.231	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	384	ILE	0	0.008	0.001	22.298	0.001	0.001	0.000	0.000	0.000	0.000
32	A	385	ASP	-1	-0.818	-0.890	23.108	0.115	0.115	0.000	0.000	0.000	0.000
33	A	386	ALA	0	-0.009	-0.005	23.561	0.001	0.001	0.000	0.000	0.000	0.000
34	A	387	VAL	0	0.030	0.011	22.108	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	388	LEU	0	-0.020	-0.015	17.494	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	389	ASN	0	-0.012	-0.003	19.327	0.017	0.017	0.000	0.000	0.000	0.000
37	A	390	ASP	-1	-0.694	-0.815	21.065	0.048	0.048	0.000	0.000	0.000	0.000
38	A	391	VAL	0	-0.034	-0.011	16.435	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	392	ASP	-1	-0.813	-0.892	15.918	0.185	0.185	0.000	0.000	0.000	0.000
40	A	393	LEU	0	0.023	0.020	17.272	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	394	VAL	0	0.069	0.040	18.546	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	395	ILE	0	-0.020	-0.009	12.722	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	396	THR	0	-0.113	-0.054	15.396	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	397	LYS	1	0.908	0.963	16.877	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	398	ILE	0	-0.015	0.027	15.531	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	399	ASP	-1	-0.717	-0.838	14.789	-0.181	-0.181	0.000	0.000	0.000	0.000
47	A	400	ALA	0	0.006	-0.021	11.008	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	401	ASP	-1	-0.798	-0.886	12.534	-0.346	-0.346	0.000	0.000	0.000	0.000
49	A	402	GLU	-1	-0.712	-0.846	15.471	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	403	ILE	0	-0.012	-0.004	11.071	0.012	0.012	0.000	0.000	0.000	0.000
51	A	404	ALA	0	-0.031	-0.020	12.928	0.010	0.010	0.000	0.000	0.000	0.000
52	A	405	ALA	0	-0.007	0.005	14.046	0.021	0.021	0.000	0.000	0.000	0.000
53	A	406	LEU	0	0.047	0.028	16.834	0.013	0.013	0.000	0.000	0.000	0.000
54	A	407	ALA	0	0.006	-0.016	13.671	0.017	0.017	0.000	0.000	0.000	0.000
55	A	408	GLY	0	-0.040	-0.020	15.704	0.013	0.013	0.000	0.000	0.000	0.000
56	A	409	LYS	1	0.937	0.998	17.918	0.110	0.110	0.000	0.000	0.000	0.000
57	A	410	LEU	0	0.056	0.036	17.552	0.011	0.011	0.000	0.000	0.000	0.000
58	A	411	ASN	0	-0.044	-0.007	15.251	0.033	0.033	0.000	0.000	0.000	0.000
59	A	412	GLY	0	0.064	0.047	18.564	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	413	LEU	0	-0.008	0.042	21.237	0.006	0.006	0.000	0.000	0.000	0.000
61	A	414	THR	0	0.042	0.013	22.837	0.007	0.007	0.000	0.000	0.000	0.000
62	A	415	VAL	0	0.025	0.028	25.489	0.008	0.008	0.000	0.000	0.000	0.000
63	A	416	ALA	0	0.072	0.028	26.530	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	417	ASP	-1	-0.709	-0.795	27.283	0.012	0.012	0.000	0.000	0.000	0.000
65	A	418	GLU	-1	-0.826	-0.843	26.942	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	419	ILE	0	-0.002	-0.014	22.148	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	420	LYS	1	0.800	0.886	24.302	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	421	ASN	0	-0.003	-0.009	26.445	0.001	0.001	0.000	0.000	0.000	0.000
69	A	422	VAL	0	-0.011	0.016	21.830	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	423	TRP	0	0.007	-0.020	17.288	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	424	LYS	1	0.872	0.944	23.717	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	425	GLU	-1	-0.822	-0.868	25.992	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	426	GLU	-1	-0.756	-0.859	20.264	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	427	VAL	0	0.002	-0.005	23.944	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	428	SER	0	0.022	0.020	25.535	0.001	0.001	0.000	0.000	0.000	0.000
76	A	429	ARG	1	0.767	0.878	20.865	0.072	0.072	0.000	0.000	0.000	0.000
77	A	430	LEU	0	-0.024	-0.026	21.135	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	431	VAL	0	0.001	0.008	25.525	0.001	0.001	0.000	0.000	0.000	0.000
79	A	432	GLY	0	0.018	0.018	28.905	0.001	0.001	0.000	0.000	0.000	0.000
80	A	433	ALA	0	-0.044	-0.010	26.309	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	434	GLY	0	-0.006	0.019	28.377	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	435	LYS	1	0.789	0.888	21.837	0.071	0.071	0.000	0.000	0.000	0.000
83	A	436	LEU	0	-0.012	0.004	23.424	0.007	0.007	0.000	0.000	0.000	0.000
84	A	437	LYS	1	0.929	0.959	26.890	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	438	GLU	-1	-0.891	-0.929	29.835	0.006	0.006	0.000	0.000	0.000	0.000
86	A	439	GLY	0	0.013	0.001	31.257	0.001	0.001	0.000	0.000	0.000	0.000
87	A	440	ASP	-1	-0.892	-0.917	26.548	0.025	0.025	0.000	0.000	0.000	0.000
88	A	441	ILE	0	-0.058	-0.017	23.487	0.008	0.008	0.000	0.000	0.000	0.000
89	A	442	LYS	1	0.867	0.956	25.642	-0.068	-0.068	0.000	0.000	0.000	0.000
90	A	443	ALA	0	0.003	-0.006	27.074	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	444	LEU	0	-0.039	-0.027	22.026	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	445	VAL	0	0.010	-0.008	26.100	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	446	ALA	-1	-0.759	-0.826	28.869	0.013	0.013	0.000	0.000	0.000	0.000
94	A	501	HOH	0	0.000	-0.004	19.416	0.005	0.005	0.000	0.000	0.000	0.000
95	A	503	HOH	0	0.011	0.004	10.539	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	504	HOH	0	-0.036	-0.024	18.685	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	505	HOH	0	-0.036	-0.022	10.919	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	506	HOH	0	-0.043	-0.036	23.598	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	507	HOH	0	-0.024	-0.019	7.032	0.005	0.005	0.000	0.000	0.000	0.000
100	A	508	HOH	0	0.012	0.009	8.714	0.060	0.060	0.000	0.000	0.000	0.000
101	A	509	HOH	0	-0.040	-0.036	28.477	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	510	HOH	0	-0.017	-0.017	16.538	0.009	0.009	0.000	0.000	0.000	0.000
103	A	511	HOH	0	-0.034	-0.025	20.551	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	512	HOH	0	-0.030	-0.019	19.524	0.005	0.005	0.000	0.000	0.000	0.000
105	A	514	HOH	0	-0.049	-0.047	30.448	0.001	0.001	0.000	0.000	0.000	0.000
106	A	515	HOH	0	0.003	0.000	10.158	0.029	0.029	0.000	0.000	0.000	0.000
107	A	516	HOH	0	0.019	0.016	25.468	0.000	0.000	0.000	0.000	0.000	0.000
108	A	517	HOH	0	-0.025	-0.015	27.486	0.000	0.000	0.000	0.000	0.000	0.000
109	A	519	HOH	0	-0.023	-0.020	20.529	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	520	HOH	0	-0.052	-0.042	28.861	0.001	0.001	0.000	0.000	0.000	0.000
111	A	521	HOH	0	-0.051	-0.031	30.733	0.002	0.002	0.000	0.000	0.000	0.000
112	A	523	HOH	0	0.008	-0.002	22.941	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	524	HOH	0	0.025	0.008	29.950	0.001	0.001	0.000	0.000	0.000	0.000
114	A	525	HOH	0	-0.003	-0.005	23.689	0.002	0.002	0.000	0.000	0.000	0.000
115	A	526	HOH	0	-0.025	-0.019	14.857	0.009	0.009	0.000	0.000	0.000	0.000
116	A	527	HOH	0	-0.068	-0.047	13.199	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	528	HOH	0	0.022	0.001	27.139	0.002	0.002	0.000	0.000	0.000	0.000
118	A	530	HOH	0	-0.044	-0.021	34.998	0.000	0.000	0.000	0.000	0.000	0.000
119	A	531	HOH	0	0.013	0.008	20.772	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	532	HOH	0	0.027	0.013	29.929	0.002	0.002	0.000	0.000	0.000	0.000
121	A	533	HOH	0	-0.010	-0.004	28.386	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	534	HOH	0	-0.025	-0.018	21.116	0.005	0.005	0.000	0.000	0.000	0.000
123	A	535	HOH	0	-0.020	-0.015	16.212	0.001	0.001	0.000	0.000	0.000	0.000
124	A	536	HOH	0	-0.037	-0.032	19.529	0.002	0.002	0.000	0.000	0.000	0.000
125	A	537	HOH	0	-0.056	-0.051	28.421	0.001	0.001	0.000	0.000	0.000	0.000
126	A	540	HOH	0	0.044	0.029	8.793	0.064	0.064	0.000	0.000	0.000	0.000
127	A	541	HOH	0	-0.045	-0.028	20.351	0.005	0.005	0.000	0.000	0.000	0.000
128	A	542	HOH	0	-0.060	-0.054	32.359	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	543	HOH	0	0.016	0.000	31.150	0.002	0.002	0.000	0.000	0.000	0.000
130	A	544	HOH	0	0.021	0.018	14.208	0.003	0.003	0.000	0.000	0.000	0.000
131	A	545	HOH	0	-0.032	-0.030	29.323	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	546	HOH	0	-0.013	-0.004	27.085	0.001	0.001	0.000	0.000	0.000	0.000
133	A	548	HOH	0	-0.025	-0.018	25.750	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	549	HOH	0	-0.002	-0.006	29.454	0.002	0.002	0.000	0.000	0.000	0.000
135	A	550	HOH	0	-0.061	-0.034	15.603	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	552	HOH	0	-0.038	-0.029	26.099	0.001	0.001	0.000	0.000	0.000	0.000
137	A	553	HOH	0	-0.044	-0.024	15.933	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	556	HOH	0	0.012	0.009	29.384	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	557	HOH	0	0.019	0.015	31.603	0.001	0.001	0.000	0.000	0.000	0.000
140	A	558	HOH	0	-0.087	-0.102	34.029	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	562	HOH	0	-0.005	-0.001	15.150	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	563	HOH	0	-0.046	-0.044	23.710	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	566	HOH	0	-0.007	-0.007	27.602	0.002	0.002	0.000	0.000	0.000	0.000
144	A	568	HOH	0	0.051	0.026	3.893	0.585	0.674	0.004	-0.048	-0.046	0.000
145	A	569	HOH	0	0.009	0.002	30.744	0.000	0.000	0.000	0.000	0.000	0.000
146	A	570	HOH	0	-0.039	-0.028	27.069	0.003	0.003	0.000	0.000	0.000	0.000
147	A	571	HOH	0	-0.082	-0.060	28.211	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	572	HOH	0	0.013	-0.008	4.927	-0.129	-0.129	0.000	0.000	0.000	0.000
149	A	573	HOH	0	0.017	-0.005	26.437	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	574	HOH	0	-0.041	-0.032	32.992	0.001	0.001	0.000	0.000	0.000	0.000
151	A	575	HOH	0	-0.054	-0.068	29.926	0.002	0.002	0.000	0.000	0.000	0.000
152	A	576	HOH	0	0.028	0.016	34.536	0.002	0.002	0.000	0.000	0.000	0.000
153	A	581	HOH	0	-0.042	-0.047	24.681	0.003	0.003	0.000	0.000	0.000	0.000
154	A	582	HOH	0	0.037	0.017	10.258	-0.052	-0.052	0.000	0.000	0.000	0.000
155	A	584	HOH	0	-0.043	-0.032	32.108	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	588	HOH	0	0.034	0.023	6.741	0.045	0.045	0.000	0.000	0.000	0.000
157	A	589	HOH	0	-0.042	-0.026	18.325	0.006	0.006	0.000	0.000	0.000	0.000
158	A	591	HOH	0	-0.068	-0.049	18.456	0.008	0.008	0.000	0.000	0.000	0.000
159	A	592	HOH	0	0.016	0.007	19.138	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	595	HOH	0	0.045	0.026	30.824	0.000	0.000	0.000	0.000	0.000	0.000
161	A	596	HOH	0	-0.026	-0.015	21.164	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	597	HOH	0	-0.054	-0.029	15.460	0.020	0.020	0.000	0.000	0.000	0.000
163	A	599	HOH	0	0.025	0.013	22.820	0.002	0.002	0.000	0.000	0.000	0.000
164	A	600	HOH	0	-0.005	-0.020	21.992	0.003	0.003	0.000	0.000	0.000	0.000
165	A	604	HOH	0	-0.038	-0.028	32.705	0.000	0.000	0.000	0.000	0.000	0.000
166	A	606	HOH	0	0.050	0.064	33.158	0.002	0.002	0.000	0.000	0.000	0.000
167	A	607	HOH	0	-0.031	-0.022	21.729	0.006	0.006	0.000	0.000	0.000	0.000
168	A	609	HOH	0	-0.009	-0.009	16.898	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	614	HOH	0	0.025	0.022	26.872	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	616	HOH	0	-0.049	-0.051	16.329	0.003	0.003	0.000	0.000	0.000	0.000
171	A	620	HOH	0	-0.033	-0.028	32.628	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	622	HOH	0	-0.054	-0.048	27.461	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	624	HOH	0	-0.071	-0.050	25.324	0.000	0.000	0.000	0.000	0.000	0.000
174	A	625	HOH	0	-0.040	-0.026	31.438	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	629	HOH	0	-0.026	-0.016	22.671	0.003	0.003	0.000	0.000	0.000	0.000
176	A	638	HOH	0	0.002	0.008	3.998	0.344	0.402	0.000	-0.020	-0.038	0.000
177	A	642	HOH	0	-0.049	-0.032	26.997	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	646	HOH	0	0.015	0.005	30.429	0.000	0.000	0.000	0.000	0.000	0.000
179	A	653	HOH	0	0.060	0.030	10.898	0.009	0.009	0.000	0.000	0.000	0.000
180	A	658	HOH	0	-0.027	-0.008	14.349	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	664	HOH	0	0.007	0.039	21.610	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	666	HOH	0	-0.055	-0.035	30.979	0.001	0.001	0.000	0.000	0.000	0.000
183	A	675	HOH	0	-0.044	-0.042	17.861	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	678	HOH	0	-0.108	-0.120	21.042	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:354:ACE)